2,4-dinitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate
Formula:C13H8N5O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2,4-dinitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate is not a drug-like molecule.
| MolName | 2,4-dinitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate |
| MolecularFormula | C13H8N5O6 |
| Smiles | [O-]c(c(/C=N\NC(c1cnccc1)=O)cc([N+]([O-])=O)c1)c1[N+]([O-])=O |
| InChI | InChI=1S/C13H9N5O6/c19-12-9(4-10(17(21)22)5-11(12)18(23)24)7-15-16-13(20)8-2-1-3-14-6-8/h1-7,19H,(H,16,20)/p-1 |
| InChIK | IOGHSGXGEPTMTK-UHFFFAOYSA-M |
| TotalMolweight | 330.236 |
| Molweight | 330.236 |
| MonoisotopicMass | 330.04746 |
| CLogP | -1.5662 |
| CLogS | -3.55 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 240.62 |
| Relative PSA | 0.50744 |
| PolarSurfaceArea | 169.05 |
| Druglikeness | -0.78017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2,4-dinitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate | 2 - 2,4-dinitro-6-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenolate
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